lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate

C91H116K2LiN15O23 — CID 158308895

About lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate

lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate (PubChem CID 158308895) has the molecular formula C91H116K2LiN15O23 and a molecular weight of 1873.15 g/mol. Its IUPAC name is lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate
• PubChem CID: 158308895
• Molecular Formula: C91H116K2LiN15O23
• Molecular Weight: 1873.15 g/mol
• Exact Mass: 1871.78
• IUPAC Name: lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate
• SMILES: C.C.C.C.C.C=CCCn1cnnc1-c1cccc(N)n1.C=CCCn1cnnc1-c1cccc(NC(=O)c2cc(OC)ccc2OCC=C)n1.C=CCOc1ccc(OC)cc1C(=O)O.C=CCOc1ccc(OC)cc1C(=O)OC.COC(=O)c1cc(OC)ccc1O.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CC/C=C/CO2.O.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
• InChI: InChI=1S/C22H23N5O3.C20H19N5O3.C12H14O4.C11H13N5.C11H12O4.C9H10O4.CH2O3.5CH4.2K.Li.2H2O.H/c1-4-6-12-27-15-23-26-21(27)18-8-7-9-20(24-18)25-22(28)17-14-16(29-3)10-11-19(17)30-13-5-2;1-27-14-8-9-17-15(12-14)20(26)23-18-7-5-6-16(22-18)19-24-21-13-25(19)10-3-2-4-11-28-17;1-4-7-16-11-6-5-9(14-2)8-10(11)12(13)15-3;1-2-3-7-16-8-13-15-11(16)9-5-4-6-10(12)14-9;1-3-6-15-10-5-4-8(14-2)7-9(10)11(12)13;1-12-6-3-4-8(10)7(5-6)9(11)13-2;2-1-4-3;;;;;;;;;;;/h4-5,7-11,14-15H,1-2,6,12-13H2,3H3,(H,24,25,28);2,4-9,12-13H,3,10-11H2,1H3,(H,22,23,26);4-6,8H,1,7H2,2-3H3;2,4-6,8H,1,3,7H2,(H2,12,14);3-5,7H,1,6H2,2H3,(H,12,13);3-5,10H,1-2H3;1,3H;5*1H4;;;;2*1H2;/q;;;;;;;;;;;;3*+1;;;-1/p-2/b;4-2+
• InChIKey: CLELNFXFIVXCQS-NHXMMUFFSA-L
• XLogP: 5.11
• TPSA: 519.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.15
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate?

The IUPAC name of lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate (CID 158308895) is lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate.

What is the SMILES notation for lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate?

The canonical SMILES for lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate is C.C.C.C.C.C=CCCn1cnnc1-c1cccc(N)n1.C=CCCn1cnnc1-c1cccc(NC(=O)c2cc(OC)ccc2OCC=C)n1.C=CCOc1ccc(OC)cc1C(=O)O.C=CCOc1ccc(OC)cc1C(=O)OC.COC(=O)c1cc(OC)ccc1O.COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CC/C=C/CO2.O.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].

What is the InChIKey of lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate?

The InChIKey is CLELNFXFIVXCQS-NHXMMUFFSA-L. The full InChI is InChI=1S/C22H23N5O3.C20H19N5O3.C12H14O4.C11H13N5.C11H12O4.C9H10O4.CH2O3.5CH4.2K.Li.2H2O.H/c1-4-6-12-27-15-23-26-21(27)18-8-7-9-20(24-18)25-22(28)17-14-16(29-3)10-11-19(17)30-13-5-2;1-27-14-8-9-17-15(12-14)20(26)23-18-7-5-6-16(22-18)19-24-21-13-25(19)10-3-2-4-11-28-17;1-4-7-16-11-6-5-9(14-2)8-10(11)12(13)15-3;1-2-3-7-16-8-13-15-11(16)9-5-4-6-10(12)14-9;1-3-6-15-10-5-4-8(14-2)7-9(10)11(12)13;1-12-6-3-4-8(10)7(5-6)9(11)13-2;2-1-4-3;;;;;;;;;;;/h4-5,7-11,14-15H,1-2,6,12-13H2,3H3,(H,24,25,28);2,4-9,12-13H,3,10-11H2,1H3,(H,22,23,26);4-6,8H,1,7H2,2-3H3;2,4-6,8H,1,3,7H2,(H2,12,14);3-5,7H,1,6H2,2H3,(H,12,13);3-5,10H,1-2H3;1,3H;5*1H4;;;;2*1H2;/q;;;;;;;;;;;;3*+1;;;-1/p-2/b;4-2+;;;;;;;;;;;;;;;;.

What are the key properties of lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate?

lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate has a molecular weight of 1873.15 g/mol, XLogP of 5.11, 28 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;dipotassium;6-(4-but-3-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;N-[6-(4-but-3-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-methoxy-2-prop-2-enoxybenzamide;hydride;methane;(9E)-16-methoxy-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,9,13(18),14,16,21,23-nonaen-19-one;5-methoxy-2-prop-2-enoxybenzoic acid;methyl 2-hydroxy-5-methoxybenzoate;methyl 5-methoxy-2-prop-2-enoxybenzoate;oxido formate;hydroxide;hydrate is sourced from PubChem (CID 158308895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).